| Product Name: |
Reaction Dynamics |
| Level: |
Third Year Tertiary |
| Platform: |
Macintosh® |
| Supplied Information: |
Reaction Dynamics simulates collisions of an atom with a diatomic molecule and allows students to set the initial conditions and the type of atom and molecule, and view the molecular collision in several ways in order to discover how microscopic variables affect reaction rates and other macroscopic phenomena. |
| Possible Use: |
This product is suitable for Third Year Tertiary courses for use by students working under instruction. |
| Price: |
$70 US |
| Developer/s: |
D.Lacks, Harvard University |
| Review: |
JCE: Software, volume IV, series C, number 2 (1992) consists of three programs: Acid-Base Package; Reaction Dynamics; and Molecular Dynamics. Reaction Dynamics allows the user to play with a monatomic+diatomic reaction system. It is possible to select the relative orientation, separation, collision energy of the two colliders, and to vary the vibrational and rotational phase and energies. There are different "views" of the collision: atoms moving in real space; atoms moving in a centre-of-mass reference frame; plots of interatomic distances vs time; a trajectory plotted on a potential-energy-contour diagram (collinear collisions only); a trajectory plotted on a mass-weighted potential-energy-contour diagram (collinear collisions only); and plots of kinetic and potential energies vs time. One can select the masses and potential surfaces appropriate for a number of monatomic+diatomic reactions to see the effects of endothermicity, exothermicity, etc. There are two versions of the program that will run on Macs with and without Maths accelerators. On Macs with 68040 processors (eg. Quadras), it was necessary to disable the Processor Cache. The program window does not fill the screen of the newer Macs, and it is not possible to resize the window(s). Overall, I would recommend this package for use in 3rd and 4th year classes on reaction dynamics (kinetics).
General summary: The three programs have excellent documentation, with references to the literature for further reading. The programs should be seen as tools, rather than self-contained packages. In my classes, I have written a detailed set of instructions for students to follow in order to meet specified learning objectives (students were not given copies of the manual), and I would recommend that other lecturers do likewise. Think of these packages as pieces of laboratory equipment - pretty much useless for the average student, until (s)he is told what to do with it! I would recommend buying this package for use in senior Physical Chemistry classes. I have used the Molecular Dynamics program for students to see the 3-dimensional shape of potential surfaces, their features and the relationship between a surface and its contour diagram. The Reaction Dynamics program is then used to run trajectories for the same (and other reactions). A note of caution is that the locations of the reactant channel and product channel on the horizontal and vertical axes in the two programs are interchanged. The Acid-Base Package should be viewed as a freebie.
|
|
Dr Kieran F Lim |
| |
| Supplier: |
JCE Software,
University of Wisconsin-Madison,
Madison, WI 53 706-1396, USA |
|
JCESOFT@MACC.WISC.EDU |
|
http://jchemed.chem.wisc.edu/JCESoft/ |
| Date Record Last Modified: |
23/6/97 |
